| 113 |
|
|
| 114 |
|
// neighbor list routines |
| 115 |
|
virtual bool checkNeighborList(); |
| 116 |
< |
virtual vector<pair<int, int> > buildNeighborList() = 0; |
| 116 |
> |
virtual void buildNeighborList(vector<pair<int, int> >& neighborList) = 0; |
| 117 |
|
|
| 118 |
|
// how to handle cutoffs: |
| 119 |
|
void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;} |
| 120 |
|
void setUserCutoff(RealType rcut) {userCutoff_ = rcut; userChoseCutoff_ = true; } |
| 121 |
|
|
| 122 |
|
// group bookkeeping |
| 123 |
< |
virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0; |
| 123 |
> |
virtual void getGroupCutoffs(int &cg1, int &cg2, RealType &rcut, RealType &rcutsq, RealType &rlistsq) = 0; |
| 124 |
|
virtual Vector3d& getGroupVelocityColumn(int atom2) = 0; |
| 125 |
|
|
| 126 |
|
// Group->atom bookkeeping |
| 169 |
|
RealType largestRcut_; |
| 170 |
|
|
| 171 |
|
vector<int> idents; |
| 172 |
+ |
vector<int> regions; |
| 173 |
|
potVec pairwisePot; |
| 174 |
|
potVec embeddingPot; |
| 175 |
|
potVec excludedPot; |
| 199 |
|
RealType userCutoff_; |
| 200 |
|
CutoffPolicy cutoffPolicy_; |
| 201 |
|
|
| 202 |
< |
map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap; |
| 202 |
> |
//map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap; |
| 203 |
> |
vector<vector<RealType> > GrCut; |
| 204 |
> |
vector<vector<RealType> > GrCutSq; |
| 205 |
> |
vector<vector<RealType> > GrlistSq; |
| 206 |
|
|
| 207 |
|
}; |
| 208 |
|
} |
